REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kdv_1_A DATA FIRST_RESID -3 DATA SEQUENCE DPFTXLHIEF ITDLGAKVTV DVESADKLLD VQRQYGRLGW TSGEVPVGGY DATA SEQUENCE QFPLENEPDF DWSLIGARKW TNPEGEEXIL HRGHAYRRRE LEXVDSRKXK DATA SEQUENCE LPAAVKYSRG AKNTDPEHVR EKADGEFEYV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.319 176.300 0.032 0.000 2.045 -3 D CA 0.000 54.094 54.000 0.156 0.000 0.868 -3 D CB 0.000 41.057 40.800 0.428 0.000 0.688 -2 P HA 0.379 nan 4.420 nan 0.000 0.291 -2 P C -0.480 176.596 177.300 -0.374 0.000 1.388 -2 P CA 0.135 63.063 63.100 -0.287 0.000 1.061 -2 P CB -0.109 31.332 31.700 -0.432 0.000 1.534 -1 F N 1.143 121.101 119.950 0.013 0.000 2.750 -1 F HA 0.221 4.748 4.527 0.000 0.000 0.297 -1 F C 1.216 177.019 175.800 0.006 0.000 1.138 -1 F CA -0.131 57.878 58.000 0.015 0.000 1.346 -1 F CB -0.079 38.930 39.000 0.014 0.000 0.965 -1 F HN -0.153 nan 8.300 nan 0.000 0.514 3 H N 1.121 120.191 119.070 0.001 0.000 2.947 3 H HA 0.616 5.172 4.556 0.000 0.000 0.354 3 H C -1.369 173.932 175.328 -0.044 0.000 1.085 3 H CA -0.404 55.638 56.048 -0.010 0.000 1.253 3 H CB 2.954 32.712 29.762 -0.007 0.000 1.757 3 H HN 0.565 nan 8.280 nan 0.000 0.523 4 I N 2.080 122.665 120.570 0.025 0.000 2.389 4 I HA 0.193 4.363 4.170 0.000 0.000 0.288 4 I C -0.160 175.805 176.117 -0.253 0.000 0.999 4 I CA -0.572 60.638 61.300 -0.150 0.000 1.129 4 I CB 1.639 39.495 38.000 -0.239 0.000 1.288 4 I HN 0.578 nan 8.210 nan 0.000 0.444 5 E N 6.973 127.027 120.200 -0.242 0.000 2.194 5 E HA 0.305 4.655 4.350 0.000 0.000 0.284 5 E C -1.632 174.812 176.600 -0.261 0.000 1.035 5 E CA -0.392 55.908 56.400 -0.166 0.000 0.836 5 E CB 0.719 30.373 29.700 -0.078 0.000 1.070 5 E HN 0.449 nan 8.360 nan 0.000 0.401 6 F N 3.736 123.700 119.950 0.023 0.000 2.507 6 F HA 0.419 4.946 4.527 0.000 0.000 0.327 6 F C 0.207 175.959 175.800 -0.079 0.000 1.068 6 F CA -1.027 56.992 58.000 0.031 0.000 0.965 6 F CB 1.059 40.135 39.000 0.128 0.000 1.192 6 F HN 0.299 nan 8.300 nan 0.000 0.476 7 I N 1.402 122.063 120.570 0.152 0.000 2.392 7 I HA 0.300 4.470 4.170 0.000 0.000 0.295 7 I C 0.395 176.392 176.117 -0.200 0.000 0.985 7 I CA -0.471 60.804 61.300 -0.041 0.000 1.221 7 I CB 1.140 39.135 38.000 -0.009 0.000 1.366 7 I HN 0.657 nan 8.210 nan 0.000 0.467 8 T N 0.582 114.836 114.554 -0.501 0.000 2.880 8 T HA 0.197 4.547 4.350 0.000 0.000 0.279 8 T C 1.147 175.618 174.700 -0.381 0.000 0.990 8 T CA -0.462 61.068 62.100 -0.950 0.000 0.938 8 T CB 1.202 69.232 68.868 -1.397 0.000 1.206 8 T HN 0.632 nan 8.240 nan 0.000 0.573 9 D N 0.373 120.646 120.400 -0.213 0.000 2.149 9 D HA -0.144 4.496 4.640 0.000 0.000 0.198 9 D C 1.730 177.984 176.300 -0.078 0.000 0.990 9 D CA 1.169 55.148 54.000 -0.034 0.000 0.839 9 D CB -0.454 40.393 40.800 0.077 0.000 0.948 9 D HN 0.510 nan 8.370 nan 0.000 0.460 10 L N -0.521 120.634 121.223 -0.114 0.000 2.612 10 L HA 0.258 4.598 4.340 0.000 0.000 0.230 10 L C 1.666 178.468 176.870 -0.113 0.000 1.140 10 L CA 0.404 55.186 54.840 -0.096 0.000 0.896 10 L CB -0.116 41.895 42.059 -0.080 0.000 1.065 10 L HN 0.312 nan 8.230 nan 0.000 0.447 11 G N 0.019 108.734 108.800 -0.143 0.000 2.179 11 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 11 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 11 G C 0.455 175.275 174.900 -0.133 0.000 0.977 11 G CA 0.110 45.139 45.100 -0.120 0.000 0.641 11 G HN 0.511 nan 8.290 nan 0.000 0.533 12 A N -0.072 122.636 122.820 -0.187 0.000 2.386 12 A HA 0.620 4.940 4.320 0.000 0.000 0.248 12 A C 0.642 178.120 177.584 -0.176 0.000 1.082 12 A CA 0.563 52.498 52.037 -0.170 0.000 0.789 12 A CB 0.449 19.341 19.000 -0.181 0.000 1.025 12 A HN 0.510 nan 8.150 nan 0.000 0.490 13 K N 2.133 122.466 120.400 -0.111 0.000 2.231 13 K HA 0.465 4.785 4.320 0.000 0.000 0.275 13 K C -1.490 175.069 176.600 -0.068 0.000 1.105 13 K CA -0.128 56.114 56.287 -0.075 0.000 0.931 13 K CB 0.215 32.688 32.500 -0.045 0.000 1.296 13 K HN 0.409 nan 8.250 nan 0.000 0.446 14 V N 3.831 123.705 119.914 -0.066 0.000 2.407 14 V HA 0.184 4.304 4.120 0.000 0.000 0.291 14 V C -0.223 175.928 176.094 0.095 0.000 1.018 14 V CA -0.854 61.430 62.300 -0.026 0.000 0.842 14 V CB 1.709 33.450 31.823 -0.137 0.000 0.996 14 V HN 0.673 nan 8.190 nan 0.000 0.426 15 T N 4.714 119.307 114.554 0.065 0.000 2.771 15 T HA 0.491 4.841 4.350 0.000 0.000 0.291 15 T C -0.106 174.661 174.700 0.112 0.000 0.954 15 T CA -0.180 61.965 62.100 0.075 0.000 1.045 15 T CB 1.401 70.281 68.868 0.021 0.000 0.917 15 T HN 0.348 nan 8.240 nan 0.000 0.484 16 V N 4.060 124.058 119.914 0.141 0.000 2.398 16 V HA 0.255 4.375 4.120 0.000 0.000 0.286 16 V C 0.004 176.173 176.094 0.126 0.000 1.026 16 V CA -0.969 61.400 62.300 0.116 0.000 0.868 16 V CB 1.712 33.574 31.823 0.066 0.000 0.982 16 V HN 0.799 nan 8.190 nan 0.000 0.443 17 D N 3.262 123.739 120.400 0.129 0.000 2.390 17 D HA 0.362 5.002 4.640 0.000 0.000 0.249 17 D C -0.319 176.007 176.300 0.043 0.000 1.144 17 D CA 0.316 54.385 54.000 0.116 0.000 0.880 17 D CB 1.637 42.509 40.800 0.119 0.000 1.182 17 D HN 0.262 nan 8.370 nan 0.000 0.451 18 V N 2.625 122.516 119.914 -0.039 0.000 2.555 18 V HA 0.158 4.278 4.120 0.000 0.000 0.302 18 V C 1.456 177.514 176.094 -0.059 0.000 1.038 18 V CA -0.716 61.569 62.300 -0.025 0.000 0.887 18 V CB 1.990 33.800 31.823 -0.022 0.000 0.991 18 V HN 0.536 nan 8.190 nan 0.000 0.434 19 E N 1.847 122.033 120.200 -0.022 0.000 2.110 19 E HA -0.062 4.288 4.350 0.000 0.000 0.193 19 E C 0.587 177.170 176.600 -0.029 0.000 0.988 19 E CA 1.391 57.776 56.400 -0.024 0.000 0.804 19 E CB 0.374 30.071 29.700 -0.005 0.000 0.745 19 E HN 0.913 nan 8.360 nan 0.000 0.458 20 S N -3.515 112.172 115.700 -0.023 0.000 2.627 20 S HA 0.450 4.921 4.470 0.000 0.000 0.268 20 S C 0.490 175.084 174.600 -0.009 0.000 1.130 20 S CA -0.395 57.794 58.200 -0.017 0.000 0.819 20 S CB 0.883 64.080 63.200 -0.005 0.000 1.100 20 S HN 0.025 nan 8.310 nan 0.000 0.465 21 A N 1.297 124.114 122.820 -0.005 0.000 1.958 21 A HA -0.147 4.173 4.320 0.000 0.000 0.221 21 A C 1.577 179.166 177.584 0.008 0.000 1.178 21 A CA 2.296 54.335 52.037 0.003 0.000 0.642 21 A CB -1.305 17.699 19.000 0.007 0.000 0.816 21 A HN 1.032 nan 8.150 nan 0.000 0.453 22 D N -1.255 119.149 120.400 0.006 0.000 2.323 22 D HA 0.038 4.678 4.640 0.000 0.000 0.239 22 D C 0.852 177.157 176.300 0.009 0.000 1.129 22 D CA 0.543 54.547 54.000 0.007 0.000 0.865 22 D CB -0.061 40.741 40.800 0.003 0.000 0.913 22 D HN 0.480 nan 8.370 nan 0.000 0.517 23 K N -0.677 119.731 120.400 0.013 0.000 2.438 23 K HA 0.155 4.475 4.320 0.000 0.000 0.206 23 K C 1.343 177.964 176.600 0.036 0.000 1.081 23 K CA -0.377 55.922 56.287 0.020 0.000 1.053 23 K CB 0.600 33.111 32.500 0.018 0.000 0.908 23 K HN -0.098 nan 8.250 nan 0.000 0.556 24 L N 1.140 122.383 121.223 0.034 0.000 1.971 24 L HA -0.193 4.147 4.340 0.000 0.000 0.215 24 L C 1.591 178.502 176.870 0.068 0.000 1.072 24 L CA 1.861 56.730 54.840 0.048 0.000 0.758 24 L CB -0.446 41.636 42.059 0.038 0.000 0.889 24 L HN 0.125 nan 8.230 nan 0.000 0.433 25 L N -0.177 121.079 121.223 0.056 0.000 2.042 25 L HA -0.241 4.099 4.340 0.000 0.000 0.210 25 L C 2.284 179.183 176.870 0.047 0.000 1.076 25 L CA 1.752 56.625 54.840 0.055 0.000 0.749 25 L CB -1.240 40.843 42.059 0.041 0.000 0.893 25 L HN 0.375 nan 8.230 nan 0.000 0.432 26 D N -1.085 119.336 120.400 0.036 0.000 2.123 26 D HA -0.158 4.482 4.640 0.000 0.000 0.196 26 D C 2.351 178.682 176.300 0.051 0.000 0.992 26 D CA 1.346 55.360 54.000 0.024 0.000 0.833 26 D CB -0.253 40.555 40.800 0.014 0.000 0.954 26 D HN 0.186 nan 8.370 nan 0.000 0.455 27 V N 0.656 120.633 119.914 0.105 0.000 2.283 27 V HA -0.233 3.887 4.120 0.000 0.000 0.243 27 V C 2.589 178.853 176.094 0.282 0.000 1.039 27 V CA 1.455 63.878 62.300 0.204 0.000 1.016 27 V CB -0.612 31.350 31.823 0.233 0.000 0.650 27 V HN 0.140 nan 8.190 nan 0.000 0.449 28 Q N -0.304 119.647 119.800 0.250 0.000 2.118 28 Q HA -0.303 4.037 4.340 0.000 0.000 0.211 28 Q C 2.509 178.616 176.000 0.178 0.000 0.998 28 Q CA 2.346 58.314 55.803 0.275 0.000 0.872 28 Q CB -0.189 28.650 28.738 0.169 0.000 0.925 28 Q HN 0.560 nan 8.270 nan 0.000 0.414 29 R N -0.201 120.343 120.500 0.073 0.000 2.075 29 R HA -0.161 4.179 4.340 0.000 0.000 0.232 29 R C 2.395 178.657 176.300 -0.062 0.000 1.126 29 R CA 1.423 57.521 56.100 -0.004 0.000 0.963 29 R CB -0.249 30.029 30.300 -0.037 0.000 0.858 29 R HN 0.376 nan 8.270 nan 0.000 0.435 30 Q N 0.202 119.947 119.800 -0.090 0.000 2.002 30 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 30 Q C 1.485 177.197 176.000 -0.479 0.000 0.988 30 Q CA 1.868 57.504 55.803 -0.279 0.000 0.843 30 Q CB -0.154 28.395 28.738 -0.316 0.000 0.908 30 Q HN 0.410 nan 8.270 nan 0.000 0.420 31 Y N -0.334 119.732 120.300 -0.390 0.000 2.439 31 Y HA 0.047 4.597 4.550 0.000 0.000 0.292 31 Y C 2.290 177.873 175.900 -0.528 0.000 1.130 31 Y CA 0.760 58.393 58.100 -0.779 0.000 1.254 31 Y CB -0.432 37.303 38.460 -1.208 0.000 1.000 31 Y HN 0.322 nan 8.280 nan 0.000 0.554 32 G N 0.404 109.151 108.800 -0.088 0.000 2.440 32 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 32 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 32 G C 1.929 176.805 174.900 -0.039 0.000 1.154 32 G CA 1.359 46.471 45.100 0.020 0.000 0.767 32 G HN 0.389 nan 8.290 nan 0.000 0.552 33 R N 0.379 120.809 120.500 -0.115 0.000 2.241 33 R HA 0.315 4.655 4.340 0.000 0.000 0.224 33 R C 2.210 178.428 176.300 -0.136 0.000 1.101 33 R CA 1.325 57.360 56.100 -0.109 0.000 0.995 33 R CB -0.942 29.279 30.300 -0.131 0.000 0.870 33 R HN 0.486 nan 8.270 nan 0.000 0.463 34 L N -1.010 120.076 121.223 -0.229 0.000 2.607 34 L HA 0.300 4.640 4.340 0.000 0.000 0.228 34 L C 1.668 178.545 176.870 0.011 0.000 1.123 34 L CA 0.613 55.333 54.840 -0.200 0.000 0.890 34 L CB 0.422 42.200 42.059 -0.469 0.000 1.103 34 L HN 0.561 nan 8.230 nan 0.000 0.468 35 G N -1.453 107.379 108.800 0.054 0.000 2.175 35 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 35 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 35 G C -0.235 174.839 174.900 0.291 0.000 0.982 35 G CA -0.527 44.664 45.100 0.151 0.000 0.641 35 G HN 0.141 nan 8.290 nan 0.000 0.527 36 W N 1.621 122.896 121.300 -0.042 0.000 2.202 36 W HA 0.649 5.309 4.660 0.000 0.000 0.332 36 W C 0.949 177.555 176.519 0.144 0.000 1.263 36 W CA 0.075 57.406 57.345 -0.024 0.000 1.223 36 W CB 0.503 29.800 29.460 -0.272 0.000 1.128 36 W HN 0.557 nan 8.180 nan 0.000 0.573 37 T N -1.400 113.441 114.554 0.478 0.000 2.901 37 T HA 0.700 5.050 4.350 0.000 0.000 0.293 37 T C -0.954 174.020 174.700 0.458 0.000 1.084 37 T CA -0.960 61.408 62.100 0.446 0.000 1.008 37 T CB 2.106 71.132 68.868 0.263 0.000 1.170 37 T HN 0.307 nan 8.240 nan 0.000 0.509 38 S N 0.210 116.086 115.700 0.294 0.000 2.672 38 S HA 0.710 5.181 4.470 0.000 0.000 0.291 38 S C 0.328 175.002 174.600 0.122 0.000 1.145 38 S CA 0.657 58.909 58.200 0.087 0.000 1.013 38 S CB 0.161 63.270 63.200 -0.151 0.000 1.017 38 S HN 2.119 nan 8.310 nan 0.000 0.487 39 G N 3.976 112.827 108.800 0.085 0.000 2.741 39 G HA2 -0.101 3.859 3.960 0.000 0.000 0.222 39 G HA3 -0.101 3.859 3.960 0.000 0.000 0.222 39 G C -1.206 173.768 174.900 0.124 0.000 1.364 39 G CA -0.541 44.614 45.100 0.092 0.000 0.866 39 G HN 0.687 nan 8.290 nan 0.000 0.555 40 E N -1.027 119.224 120.200 0.086 0.000 2.227 40 E HA 0.549 4.899 4.350 0.000 0.000 0.268 40 E C 0.497 177.096 176.600 -0.002 0.000 0.990 40 E CA -0.792 55.647 56.400 0.065 0.000 0.856 40 E CB 1.585 31.300 29.700 0.025 0.000 1.159 40 E HN 0.665 nan 8.360 nan 0.000 0.401 41 V N 3.263 123.145 119.914 -0.053 0.000 2.521 41 V HA 0.123 4.243 4.120 0.000 0.000 0.286 41 V C -1.927 173.989 176.094 -0.297 0.000 1.034 41 V CA -1.219 60.879 62.300 -0.337 0.000 1.045 41 V CB 0.003 31.697 31.823 -0.217 0.000 0.974 41 V HN 0.498 nan 8.190 nan 0.000 0.480 42 P HA 0.200 nan 4.420 nan 0.000 0.271 42 P C -0.359 176.829 177.300 -0.185 0.000 1.216 42 P CA -0.336 62.618 63.100 -0.244 0.000 0.776 42 P CB 0.483 32.029 31.700 -0.255 0.000 0.881 43 V N -0.290 119.557 119.914 -0.111 0.000 2.625 43 V HA 0.267 4.387 4.120 0.000 0.000 0.305 43 V C 1.326 177.373 176.094 -0.078 0.000 1.055 43 V CA 0.244 62.498 62.300 -0.076 0.000 1.209 43 V CB -1.102 30.692 31.823 -0.049 0.000 0.877 43 V HN 1.036 nan 8.190 nan 0.000 0.489 44 G N 2.239 111.002 108.800 -0.061 0.000 2.198 44 G HA2 0.237 4.197 3.960 0.000 0.000 0.257 44 G HA3 0.237 4.197 3.960 0.000 0.000 0.257 44 G C 1.185 176.041 174.900 -0.073 0.000 1.042 44 G CA 0.286 45.359 45.100 -0.045 0.000 0.791 44 G HN 3.148 nan 8.290 nan 0.000 0.502 45 G N -2.072 106.648 108.800 -0.132 0.000 2.819 45 G HA2 0.060 4.020 3.960 0.000 0.000 0.682 45 G HA3 0.060 4.020 3.960 0.000 0.000 0.682 45 G C 0.041 174.794 174.900 -0.245 0.000 1.481 45 G CA -0.105 44.885 45.100 -0.183 0.000 0.904 45 G HN 1.318 nan 8.290 nan 0.000 0.563 46 Y N 0.391 120.562 120.300 -0.214 0.000 2.550 46 Y HA 0.310 4.860 4.550 0.000 0.000 0.343 46 Y C 1.582 177.124 175.900 -0.597 0.000 1.245 46 Y CA 0.705 58.543 58.100 -0.437 0.000 1.462 46 Y CB 0.522 38.658 38.460 -0.541 0.000 1.340 46 Y HN 0.502 nan 8.280 nan 0.000 0.604 47 Q N 3.070 122.528 119.800 -0.571 0.000 2.357 47 Q HA 0.381 4.721 4.340 0.000 0.000 0.266 47 Q C -1.615 174.028 176.000 -0.596 0.000 1.021 47 Q CA -0.478 55.069 55.803 -0.427 0.000 0.784 47 Q CB 1.175 29.810 28.738 -0.173 0.000 1.243 47 Q HN 0.466 nan 8.270 nan 0.000 0.465 48 F N 2.641 122.555 119.950 -0.060 0.000 2.575 48 F HA 0.533 5.060 4.527 0.000 0.000 0.330 48 F C -2.036 173.766 175.800 0.004 0.000 1.056 48 F CA -2.779 55.179 58.000 -0.070 0.000 0.964 48 F CB 0.804 39.613 39.000 -0.318 0.000 1.258 48 F HN 0.338 nan 8.300 nan 0.000 0.484 49 P HA 0.027 nan 4.420 nan 0.000 0.275 49 P C 0.602 177.974 177.300 0.120 0.000 1.227 49 P CA -0.240 62.967 63.100 0.179 0.000 0.781 49 P CB 1.232 33.049 31.700 0.194 0.000 0.906 50 L N 3.794 125.067 121.223 0.083 0.000 2.083 50 L HA -0.141 4.199 4.340 0.000 0.000 0.209 50 L C 1.907 178.800 176.870 0.038 0.000 1.083 50 L CA 1.872 56.739 54.840 0.046 0.000 0.752 50 L CB -1.608 40.475 42.059 0.041 0.000 0.899 50 L HN 0.369 nan 8.230 nan 0.000 0.433 51 E N -0.471 119.758 120.200 0.048 0.000 2.265 51 E HA -0.193 4.157 4.350 0.000 0.000 0.196 51 E C 1.715 178.339 176.600 0.040 0.000 0.996 51 E CA 0.803 57.227 56.400 0.039 0.000 0.832 51 E CB -0.276 29.446 29.700 0.037 0.000 0.756 51 E HN 0.602 nan 8.360 nan 0.000 0.491 52 N N 1.323 120.053 118.700 0.050 0.000 2.188 52 N HA -0.175 4.565 4.740 0.000 0.000 0.184 52 N C 1.717 177.237 175.510 0.017 0.000 1.018 52 N CA 0.609 53.690 53.050 0.052 0.000 0.858 52 N CB -0.130 38.413 38.487 0.093 0.000 0.989 52 N HN 0.243 nan 8.380 nan 0.000 0.426 53 E N 1.256 121.446 120.200 -0.016 0.000 2.136 53 E HA -0.196 4.154 4.350 0.000 0.000 0.208 53 E C -0.939 175.691 176.600 0.050 0.000 1.035 53 E CA 1.638 58.025 56.400 -0.021 0.000 0.838 53 E CB -1.007 28.696 29.700 0.005 0.000 0.748 53 E HN 0.291 nan 8.360 nan 0.000 0.459 54 P HA -0.070 nan 4.420 nan 0.000 0.225 54 P C -0.321 177.030 177.300 0.084 0.000 1.148 54 P CA 1.469 64.614 63.100 0.075 0.000 0.779 54 P CB -0.066 31.665 31.700 0.052 0.000 0.780 55 D N -1.441 118.998 120.400 0.064 0.000 2.849 55 D HA 0.065 4.705 4.640 0.000 0.000 0.314 55 D C -1.219 175.086 176.300 0.008 0.000 1.210 55 D CA -0.668 53.360 54.000 0.045 0.000 0.756 55 D CB -0.804 40.011 40.800 0.025 0.000 1.222 55 D HN -0.026 nan 8.370 nan 0.000 0.521 56 F N 1.559 121.362 119.950 -0.246 0.000 2.404 56 F HA 0.329 4.856 4.527 -0.000 0.000 0.354 56 F C 0.142 175.623 175.800 -0.533 0.000 1.122 56 F CA -1.049 56.654 58.000 -0.495 0.000 1.080 56 F CB 1.339 39.828 39.000 -0.853 0.000 1.131 56 F HN -0.121 nan 8.300 nan 0.000 0.471 57 D N 5.762 125.642 120.400 -0.866 0.000 2.346 57 D HA -0.071 4.569 4.640 0.000 0.000 0.267 57 D C 0.455 176.300 176.300 -0.758 0.000 1.320 57 D CA 0.254 53.892 54.000 -0.603 0.000 0.951 57 D CB 0.186 40.733 40.800 -0.422 0.000 1.079 57 D HN 0.651 nan 8.370 nan 0.000 0.509 58 W N 1.910 123.056 121.300 -0.258 0.000 2.611 58 W HA -0.114 4.546 4.660 -0.000 0.000 0.251 58 W C 2.505 178.982 176.519 -0.070 0.000 1.265 58 W CA 0.608 57.904 57.345 -0.081 0.000 1.295 58 W CB -0.122 29.383 29.460 0.076 0.000 1.129 58 W HN 0.466 nan 8.180 nan 0.000 0.630 59 S N -0.129 115.613 115.700 0.069 0.000 2.481 59 S HA -0.116 4.355 4.470 0.000 0.000 0.231 59 S C 1.641 176.250 174.600 0.015 0.000 0.996 59 S CA 0.635 58.867 58.200 0.054 0.000 0.942 59 S CB -0.722 62.481 63.200 0.005 0.000 0.768 59 S HN 0.328 nan 8.310 nan 0.000 0.520 60 L N 1.152 122.301 121.223 -0.122 0.000 2.187 60 L HA 0.026 4.366 4.340 0.000 0.000 0.213 60 L C 2.003 178.876 176.870 0.005 0.000 1.100 60 L CA 1.387 56.157 54.840 -0.117 0.000 0.765 60 L CB -0.567 41.297 42.059 -0.324 0.000 0.904 60 L HN 0.571 nan 8.230 nan 0.000 0.437 61 I N -4.503 116.113 120.570 0.077 0.000 3.936 61 I HA 0.454 4.624 4.170 0.000 0.000 0.330 61 I C 0.956 177.296 176.117 0.371 0.000 1.509 61 I CA 0.229 61.644 61.300 0.193 0.000 1.126 61 I CB 0.353 38.379 38.000 0.043 0.000 1.115 61 I HN 0.116 nan 8.210 nan 0.000 0.424 62 G N 1.622 110.595 108.800 0.288 0.000 2.137 62 G HA2 -0.115 3.845 3.960 0.000 0.000 0.237 62 G HA3 -0.115 3.845 3.960 0.000 0.000 0.237 62 G C 0.133 175.183 174.900 0.252 0.000 1.002 62 G CA 0.033 45.278 45.100 0.242 0.000 0.702 62 G HN 0.964 nan 8.290 nan 0.000 0.515 63 A N -0.299 122.721 122.820 0.333 0.000 2.330 63 A HA 1.026 5.346 4.320 0.000 0.000 0.329 63 A C 0.260 177.964 177.584 0.201 0.000 1.135 63 A CA -0.002 52.220 52.037 0.308 0.000 0.817 63 A CB 1.064 20.314 19.000 0.417 0.000 1.269 63 A HN 1.440 nan 8.150 nan 0.000 0.469 64 R N -0.557 119.997 120.500 0.091 0.000 2.725 64 R HA 0.744 5.084 4.340 0.000 0.000 0.277 64 R C -0.381 175.907 176.300 -0.020 0.000 0.987 64 R CA -0.531 55.599 56.100 0.050 0.000 0.901 64 R CB 1.036 31.372 30.300 0.060 0.000 1.207 64 R HN 0.713 nan 8.270 nan 0.000 0.463 65 K N 1.628 122.006 120.400 -0.036 0.000 2.382 65 K HA 0.215 4.535 4.320 0.000 0.000 0.275 65 K C -1.256 175.440 176.600 0.160 0.000 1.009 65 K CA 0.246 56.520 56.287 -0.021 0.000 0.970 65 K CB 0.339 32.835 32.500 -0.006 0.000 0.934 65 K HN 0.744 nan 8.250 nan 0.000 0.479 66 W N 1.038 122.300 121.300 -0.063 0.000 3.615 66 W HA 0.421 5.081 4.660 0.000 0.000 0.319 66 W C -1.169 175.336 176.519 -0.024 0.000 1.172 66 W CA -0.271 57.055 57.345 -0.032 0.000 1.240 66 W CB 1.105 30.552 29.460 -0.023 0.000 1.313 66 W HN 0.552 nan 8.180 nan 0.000 0.487 67 T N 6.668 120.930 114.554 -0.488 0.000 2.744 67 T HA 0.203 4.553 4.350 0.000 0.000 0.291 67 T C 0.414 174.540 174.700 -0.955 0.000 0.957 67 T CA -0.354 61.383 62.100 -0.605 0.000 1.002 67 T CB 0.184 68.910 68.868 -0.238 0.000 0.919 67 T HN 0.487 nan 8.240 nan 0.000 0.468 68 N N 4.007 122.048 118.700 -1.098 0.000 2.366 68 N HA 0.340 5.080 4.740 0.000 0.000 0.277 68 N C -3.000 172.356 175.510 -0.256 0.000 1.275 68 N CA -1.996 50.582 53.050 -0.786 0.000 0.964 68 N CB -0.725 37.288 38.487 -0.789 0.000 1.167 68 N HN 0.140 nan 8.380 nan 0.000 0.568 69 P HA 0.100 nan 4.420 nan 0.000 0.266 69 P C -0.307 176.950 177.300 -0.070 0.000 1.195 69 P CA 0.625 63.707 63.100 -0.030 0.000 0.768 69 P CB 0.106 31.815 31.700 0.016 0.000 0.838 70 E N 0.141 120.309 120.200 -0.053 0.000 5.742 70 E HA -0.106 4.244 4.350 0.000 0.000 0.199 70 E C 0.095 176.643 176.600 -0.087 0.000 1.424 70 E CA 0.645 57.009 56.400 -0.059 0.000 2.371 70 E CB -1.588 28.075 29.700 -0.061 0.000 1.918 70 E HN 0.609 nan 8.360 nan 0.000 0.502 71 G N 1.293 110.040 108.800 -0.089 0.000 4.160 71 G HA2 0.459 4.419 3.960 0.000 0.000 0.341 71 G HA3 0.459 4.419 3.960 0.000 0.000 0.341 71 G C -1.112 173.718 174.900 -0.118 0.000 1.510 71 G CA -0.052 44.987 45.100 -0.102 0.000 1.011 71 G HN 0.279 nan 8.290 nan 0.000 0.491 72 E N 1.066 121.163 120.200 -0.173 0.000 2.222 72 E HA 0.355 4.705 4.350 0.000 0.000 0.267 72 E C -0.244 176.224 176.600 -0.221 0.000 0.884 72 E CA -0.507 55.795 56.400 -0.163 0.000 0.764 72 E CB 2.118 31.727 29.700 -0.150 0.000 1.169 72 E HN 0.430 nan 8.360 nan 0.000 0.413 76 L N 6.401 127.737 121.223 0.188 0.000 2.292 76 L HA 0.569 4.909 4.340 0.000 0.000 0.284 76 L C -0.578 176.458 176.870 0.277 0.000 1.065 76 L CA -0.358 54.626 54.840 0.240 0.000 0.806 76 L CB 0.885 43.006 42.059 0.102 0.000 1.175 76 L HN 0.660 nan 8.230 nan 0.000 0.431 77 H N 5.343 124.566 119.070 0.256 0.000 3.181 77 H HA 0.250 4.806 4.556 -0.000 0.000 0.331 77 H C -0.455 175.021 175.328 0.246 0.000 0.988 77 H CA -0.629 55.570 56.048 0.252 0.000 1.449 77 H CB 0.906 30.827 29.762 0.265 0.000 1.749 77 H HN 0.621 nan 8.280 nan 0.000 0.501 78 R N 2.880 123.292 120.500 -0.147 0.000 3.333 78 R HA -0.212 4.128 4.340 0.000 0.000 0.256 78 R C 0.921 177.100 176.300 -0.201 0.000 1.010 78 R CA 1.071 57.090 56.100 -0.135 0.000 0.680 78 R CB -1.638 28.629 30.300 -0.054 0.000 1.102 78 R HN 1.093 nan 8.270 nan 0.000 0.440 79 G N -1.052 107.653 108.800 -0.157 0.000 2.168 79 G HA2 -0.358 3.602 3.960 0.000 0.000 0.263 79 G HA3 -0.358 3.602 3.960 0.000 0.000 0.263 79 G C -0.142 174.606 174.900 -0.253 0.000 0.977 79 G CA 0.885 45.849 45.100 -0.227 0.000 0.659 79 G HN 0.715 nan 8.290 nan 0.000 0.533 80 H N -0.117 119.020 119.070 0.111 0.000 2.569 80 H HA 0.690 5.246 4.556 0.000 0.000 0.357 80 H C 0.355 175.727 175.328 0.074 0.000 1.153 80 H CA -0.232 55.838 56.048 0.037 0.000 1.193 80 H CB 1.856 31.583 29.762 -0.057 0.000 1.602 80 H HN 0.498 nan 8.280 nan 0.000 0.523 81 A N 2.978 125.874 122.820 0.127 0.000 2.274 81 A HA 0.479 4.799 4.320 0.000 0.000 0.309 81 A C -1.357 176.184 177.584 -0.071 0.000 1.226 81 A CA -0.367 51.766 52.037 0.160 0.000 0.853 81 A CB -0.021 19.120 19.000 0.235 0.000 1.146 81 A HN 0.636 nan 8.150 nan 0.000 0.518 82 Y N 0.324 120.680 120.300 0.094 0.000 2.468 82 Y HA 0.683 5.233 4.550 -0.000 0.000 0.342 82 Y C 0.838 176.738 175.900 -0.000 0.000 1.021 82 Y CA -0.234 57.891 58.100 0.042 0.000 1.079 82 Y CB 1.705 40.186 38.460 0.035 0.000 1.226 82 Y HN 0.884 nan 8.280 nan 0.000 0.460 83 R N 1.728 122.316 120.500 0.146 0.000 2.589 83 R HA 0.627 4.967 4.340 0.000 0.000 0.293 83 R C -0.790 175.549 176.300 0.066 0.000 0.963 83 R CA -1.222 54.916 56.100 0.064 0.000 0.905 83 R CB 1.120 31.435 30.300 0.025 0.000 1.144 83 R HN 0.846 nan 8.270 nan 0.000 0.459 84 R N 1.741 122.264 120.500 0.038 0.000 2.347 84 R HA 0.264 4.604 4.340 0.000 0.000 0.304 84 R C -0.346 175.974 176.300 0.033 0.000 1.072 84 R CA -0.010 56.117 56.100 0.044 0.000 0.980 84 R CB 0.389 30.712 30.300 0.037 0.000 0.986 84 R HN 0.864 nan 8.270 nan 0.000 0.448 85 R N 2.755 123.275 120.500 0.034 0.000 2.512 85 R HA 0.257 4.597 4.340 0.000 0.000 0.291 85 R C -1.183 175.123 176.300 0.011 0.000 1.097 85 R CA -0.848 55.264 56.100 0.021 0.000 0.940 85 R CB 1.431 31.744 30.300 0.021 0.000 1.198 85 R HN 0.500 nan 8.270 nan 0.000 0.429 86 E N 3.258 123.462 120.200 0.008 0.000 2.369 86 E HA 0.410 4.760 4.350 0.000 0.000 0.255 86 E C -0.280 176.318 176.600 -0.003 0.000 1.172 86 E CA -0.609 55.792 56.400 0.001 0.000 0.932 86 E CB 1.068 30.771 29.700 0.006 0.000 1.040 86 E HN 0.390 nan 8.360 nan 0.000 0.454 87 L N -0.304 120.914 121.223 -0.008 0.000 2.479 87 L HA 0.674 5.014 4.340 0.000 0.000 0.255 87 L C -0.181 176.692 176.870 0.006 0.000 1.026 87 L CA -0.580 54.259 54.840 -0.002 0.000 0.842 87 L CB 2.089 44.142 42.059 -0.010 0.000 1.444 87 L HN 0.786 nan 8.230 nan 0.000 0.409 91 D N 1.652 122.033 120.400 -0.032 0.000 2.685 91 D HA 0.793 5.433 4.640 0.000 0.000 0.236 91 D C -0.652 175.591 176.300 -0.096 0.000 1.233 91 D CA 0.080 54.003 54.000 -0.128 0.000 0.760 91 D CB 2.001 42.597 40.800 -0.339 0.000 1.410 91 D HN 0.801 nan 8.370 nan 0.000 0.439 92 S N -0.459 115.179 115.700 -0.103 0.000 2.532 92 S HA 0.890 5.360 4.470 0.000 0.000 0.301 92 S C -0.186 174.375 174.600 -0.064 0.000 1.083 92 S CA -0.809 57.361 58.200 -0.050 0.000 1.025 92 S CB 1.810 65.007 63.200 -0.006 0.000 1.056 92 S HN 0.777 nan 8.310 nan 0.000 0.494 93 R N 1.424 121.913 120.500 -0.018 0.000 2.584 93 R HA 0.422 4.762 4.340 0.000 0.000 0.276 93 R C -1.401 174.931 176.300 0.052 0.000 1.046 93 R CA -0.647 55.450 56.100 -0.003 0.000 0.906 93 R CB 0.962 31.243 30.300 -0.031 0.000 1.215 93 R HN 0.550 nan 8.270 nan 0.000 0.449 97 L N 0.611 121.773 121.223 -0.102 0.000 2.439 97 L HA 0.570 4.910 4.340 0.000 0.000 0.269 97 L C -1.951 174.866 176.870 -0.088 0.000 1.179 97 L CA -0.922 53.874 54.840 -0.072 0.000 0.828 97 L CB -1.134 40.891 42.059 -0.057 0.000 1.106 97 L HN 0.673 nan 8.230 nan 0.000 0.467 98 P HA 0.932 nan 4.420 nan 0.000 0.302 98 P C 0.432 177.707 177.300 -0.042 0.000 1.307 98 P CA 0.899 63.968 63.100 -0.051 0.000 0.754 98 P CB 1.647 33.330 31.700 -0.028 0.000 1.298 99 A N -1.652 121.151 122.820 -0.028 0.000 3.522 99 A HA 0.447 4.767 4.320 0.000 0.000 0.100 99 A C -0.663 176.919 177.584 -0.005 0.000 1.309 99 A CA 0.338 52.366 52.037 -0.015 0.000 1.277 99 A CB -1.131 17.861 19.000 -0.014 0.000 0.983 99 A HN 0.560 nan 8.150 nan 0.000 0.456 100 A N 0.135 122.956 122.820 0.002 0.000 2.309 100 A HA 0.896 5.216 4.320 0.000 0.000 0.290 100 A C 0.623 178.216 177.584 0.015 0.000 1.206 100 A CA 0.915 52.960 52.037 0.014 0.000 0.850 100 A CB -0.567 18.449 19.000 0.027 0.000 1.118 100 A HN 2.648 nan 8.150 nan 0.000 0.523 101 V N -1.251 118.671 119.914 0.013 0.000 3.268 101 V HA 0.419 4.539 4.120 0.000 0.000 0.471 101 V C -0.392 175.706 176.094 0.007 0.000 0.682 101 V CA 0.119 62.427 62.300 0.014 0.000 2.012 101 V CB -1.298 30.539 31.823 0.024 0.000 2.471 101 V HN 2.031 nan 8.190 nan 0.000 0.498 102 K N 1.020 121.424 120.400 0.007 0.000 2.376 102 K HA 1.303 5.623 4.320 0.000 0.000 0.257 102 K C -0.078 176.523 176.600 0.001 0.000 0.939 102 K CA 1.075 57.364 56.287 0.003 0.000 0.809 102 K CB 1.443 33.944 32.500 0.002 0.000 1.121 102 K HN 2.774 nan 8.250 nan 0.000 0.425 103 Y N -0.804 119.495 120.300 -0.001 0.000 2.263 103 Y HA 0.711 5.261 4.550 0.000 0.000 0.078 103 Y C 1.347 177.245 175.900 -0.004 0.000 0.992 103 Y CA 0.387 58.485 58.100 -0.003 0.000 1.765 103 Y CB -0.528 37.931 38.460 -0.002 0.000 1.079 103 Y HN 1.319 nan 8.280 nan 0.000 0.183 104 S N 1.284 116.983 115.700 -0.002 0.000 2.624 104 S HA 0.650 5.120 4.470 0.000 0.000 0.263 104 S C 0.519 175.119 174.600 0.001 0.000 1.287 104 S CA 0.189 58.389 58.200 0.000 0.000 0.990 104 S CB -0.103 63.101 63.200 0.006 0.000 0.950 104 S HN 1.860 nan 8.310 nan 0.000 0.561 105 R N 0.233 120.735 120.500 0.003 0.000 2.230 105 R HA 0.607 4.947 4.340 0.000 0.000 0.337 105 R C 1.296 177.598 176.300 0.004 0.000 1.063 105 R CA 0.114 56.216 56.100 0.002 0.000 0.935 105 R CB -0.875 29.427 30.300 0.002 0.000 1.121 105 R HN 2.526 nan 8.270 nan 0.000 0.486 106 G N -0.853 107.948 108.800 0.001 0.000 2.205 106 G HA2 0.186 4.146 3.960 0.000 0.000 0.261 106 G HA3 0.186 4.146 3.960 0.000 0.000 0.261 106 G C 0.378 175.278 174.900 -0.001 0.000 0.980 106 G CA 0.534 45.634 45.100 -0.001 0.000 0.632 106 G HN 2.180 nan 8.290 nan 0.000 0.533 107 A N -1.946 120.876 122.820 0.004 0.000 2.604 107 A HA 1.025 5.346 4.320 0.000 0.000 0.295 107 A C -0.511 177.085 177.584 0.019 0.000 1.067 107 A CA 0.805 52.847 52.037 0.009 0.000 0.683 107 A CB 0.910 19.922 19.000 0.021 0.000 1.281 107 A HN 1.793 nan 8.150 nan 0.000 0.407 108 K N 1.257 121.676 120.400 0.033 0.000 2.323 108 K HA 0.702 5.022 4.320 0.000 0.000 0.259 108 K C -0.799 175.892 176.600 0.152 0.000 0.947 108 K CA -0.403 55.922 56.287 0.063 0.000 0.819 108 K CB 0.879 33.403 32.500 0.040 0.000 1.109 108 K HN 1.209 nan 8.250 nan 0.000 0.429 109 N N 0.221 118.989 118.700 0.113 0.000 2.362 109 N HA 0.344 5.084 4.740 0.000 0.000 0.298 109 N C 0.636 176.143 175.510 -0.004 0.000 1.048 109 N CA -0.478 52.640 53.050 0.113 0.000 0.858 109 N CB 1.895 40.420 38.487 0.062 0.000 1.218 109 N HN 0.312 nan 8.380 nan 0.000 0.488 110 T N -1.213 113.234 114.554 -0.178 0.000 2.812 110 T HA 0.101 4.451 4.350 0.000 0.000 0.264 110 T C 0.349 175.046 174.700 -0.005 0.000 1.042 110 T CA 1.708 63.638 62.100 -0.283 0.000 1.140 110 T CB -0.713 67.762 68.868 -0.655 0.000 0.870 110 T HN 0.872 nan 8.240 nan 0.000 0.445 111 D N 1.532 121.952 120.400 0.034 0.000 2.878 111 D HA 0.558 5.198 4.640 0.000 0.000 0.211 111 D C -3.563 172.759 176.300 0.036 0.000 1.271 111 D CA -1.587 52.462 54.000 0.081 0.000 0.845 111 D CB 1.842 42.760 40.800 0.195 0.000 1.679 111 D HN 0.013 nan 8.370 nan 0.000 0.536 112 P HA 0.587 nan 4.420 nan 0.000 0.292 112 P C -0.937 176.320 177.300 -0.071 0.000 1.300 112 P CA -0.484 62.569 63.100 -0.079 0.000 0.900 112 P CB 1.425 33.075 31.700 -0.084 0.000 1.139 113 E N 0.482 120.601 120.200 -0.136 0.000 3.568 113 E HA 0.171 4.521 4.350 0.000 0.000 0.213 113 E C -0.332 176.228 176.600 -0.066 0.000 1.197 113 E CA -0.404 55.967 56.400 -0.048 0.000 1.126 113 E CB 0.080 29.758 29.700 -0.037 0.000 1.285 113 E HN 0.535 nan 8.360 nan 0.000 0.418 114 H N 0.633 119.710 119.070 0.012 0.000 2.928 114 H HA 0.061 4.618 4.556 0.000 0.000 0.338 114 H C 0.905 176.247 175.328 0.024 0.000 1.047 114 H CA 0.144 56.200 56.048 0.013 0.000 1.435 114 H CB 0.846 30.610 29.762 0.003 0.000 1.428 114 H HN 0.308 nan 8.280 nan 0.000 0.590 115 V N 4.301 124.289 119.914 0.123 0.000 2.673 115 V HA 0.125 4.245 4.120 0.000 0.000 0.303 115 V C 0.814 176.961 176.094 0.088 0.000 1.046 115 V CA 0.380 62.733 62.300 0.088 0.000 1.126 115 V CB -0.007 31.853 31.823 0.061 0.000 0.934 115 V HN 0.700 nan 8.190 nan 0.000 0.487 116 R N 2.531 123.080 120.500 0.082 0.000 3.006 116 R HA 0.694 5.034 4.340 0.000 0.000 0.261 116 R C -0.217 176.121 176.300 0.064 0.000 1.113 116 R CA -0.041 56.101 56.100 0.071 0.000 0.973 116 R CB 0.914 31.262 30.300 0.081 0.000 1.341 116 R HN 0.939 nan 8.270 nan 0.000 0.437 117 E N 1.456 121.688 120.200 0.054 0.000 2.299 117 E HA 0.053 4.403 4.350 0.000 0.000 0.272 117 E C 0.148 176.775 176.600 0.045 0.000 1.043 117 E CA -0.197 56.226 56.400 0.038 0.000 0.895 117 E CB 0.172 29.885 29.700 0.022 0.000 1.011 117 E HN 0.420 nan 8.360 nan 0.000 0.432 118 K N 2.447 122.870 120.400 0.037 0.000 2.036 118 K HA 0.193 4.513 4.320 0.000 0.000 0.246 118 K C 0.278 176.872 176.600 -0.010 0.000 1.148 118 K CA 0.484 56.793 56.287 0.037 0.000 1.200 118 K CB -0.757 31.758 32.500 0.025 0.000 0.964 118 K HN 0.653 nan 8.250 nan 0.000 0.364 119 A N 4.457 127.265 122.820 -0.021 0.000 2.526 119 A HA 0.191 4.511 4.320 0.000 0.000 0.287 119 A C 0.623 178.021 177.584 -0.309 0.000 1.232 119 A CA 0.750 52.672 52.037 -0.190 0.000 0.900 119 A CB -1.726 17.094 19.000 -0.299 0.000 1.077 119 A HN 1.103 nan 8.150 nan 0.000 0.535 120 D N 1.066 121.349 120.400 -0.196 0.000 5.285 120 D HA -0.009 4.631 4.640 0.000 0.000 0.287 120 D C 1.310 177.525 176.300 -0.142 0.000 2.370 120 D CA 1.308 55.208 54.000 -0.165 0.000 1.039 120 D CB -0.725 39.965 40.800 -0.184 0.000 1.128 120 D HN 1.671 nan 8.370 nan 0.000 1.192 121 G N -1.033 107.707 108.800 -0.100 0.000 2.920 121 G HA2 0.278 4.239 3.960 0.000 0.000 0.208 121 G HA3 0.278 4.239 3.960 0.000 0.000 0.208 121 G C 1.215 176.066 174.900 -0.080 0.000 1.159 121 G CA 1.434 46.492 45.100 -0.070 0.000 0.784 121 G HN 1.023 nan 8.290 nan 0.000 0.535 122 E N 0.349 120.466 120.200 -0.138 0.000 2.049 122 E HA -0.231 4.119 4.350 0.000 0.000 0.198 122 E C 1.502 178.119 176.600 0.028 0.000 1.007 122 E CA 1.006 57.346 56.400 -0.100 0.000 0.809 122 E CB -0.585 29.011 29.700 -0.174 0.000 0.749 122 E HN 0.296 nan 8.360 nan 0.000 0.450 123 F N 1.741 121.633 119.950 -0.096 0.000 2.641 123 F HA 0.110 4.637 4.527 -0.000 0.000 0.298 123 F C 1.619 177.220 175.800 -0.331 0.000 1.146 123 F CA 0.525 58.407 58.000 -0.196 0.000 1.464 123 F CB -1.372 37.615 39.000 -0.022 0.000 1.101 123 F HN 0.173 nan 8.300 nan 0.000 0.585 124 E N -0.700 119.476 120.200 -0.040 0.000 2.371 124 E HA 0.395 4.745 4.350 0.000 0.000 0.257 124 E C 0.135 176.644 176.600 -0.152 0.000 1.134 124 E CA 0.026 56.372 56.400 -0.090 0.000 0.919 124 E CB -0.620 29.053 29.700 -0.044 0.000 1.025 124 E HN 0.396 nan 8.360 nan 0.000 0.438 125 Y N 0.976 121.197 120.300 -0.130 0.000 2.889 125 Y HA 0.461 5.011 4.550 0.000 0.000 0.367 125 Y C 1.247 177.102 175.900 -0.074 0.000 1.197 125 Y CA -0.501 57.528 58.100 -0.119 0.000 1.993 125 Y CB -1.690 36.729 38.460 -0.069 0.000 2.112 125 Y HN 0.748 nan 8.280 nan 0.000 0.413 126 V N 0.000 119.867 119.914 -0.078 0.000 2.409 126 V HA 0.000 4.120 4.120 0.000 0.000 0.244 126 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 126 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556